CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104019_p0_t1 (4140)

Formula C₂₆H₃₀N₅O₄S

MW 508.61

InChIKey CZDXKUBSCMITLT-GRKMKODZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 6.7239

PSA 152.93

MR 148.692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.19968

PM7_Total_Energy_ev -5877.01942

PM7_Electronic_Energy_ev -55888.39516

PM7_Dipole_Debye 27.7524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 489.5

PM7_COSMO_Volue_cubic_ang 602.94

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 6.231

PM7_Global_Hardness_ev 3.1155

PM7_Global_Softness_ev 0.3209757663296421

PM7_Chemical_Potential_ev -7.1715

PM7_Electronigativity_ev 7.1715

PM7_Back_Donation_Energy_ev -0.778875

PM7_Electrophilicity_ev 8.253957992296582

OPENEYE_Name 7-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]heptylammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C26H29N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)/p+1/fC26H30N5O4S/h27-28H/q+1

InChI_3D 1S/C26H29N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)/p+1

AuxInfo 1/1/N:20,21,22,1,2,23,24,3,5,7,8,9,10,6,4,25,26,11,16,17,18,12,13,14,15,19,31,28,27,29,30,32,33,34,35,36/E:(10,11)(12,13)(32,33)(34,35)/F:m/E:m/CRV:31.5,36.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s20;s21;s22;s23;s24;s14d15;s16s19;s17;s18;s25;d30;d30;;;s26s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s31;s31;s31;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;11.6981,2.5362,0;12.5654,2.0385,0;10.8307,3.0339,0;13.4328,1.5408,0;9.9634,3.5316,0;14.3002,1.0432,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;15.1675,.5455,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;11.9469,2.9699,0;11.4492,2.1025,0;12.3166,1.6049,0;12.8143,2.4722,0;11.0796,3.4676,0;10.5819,2.6002,0;13.184,1.1072,0;13.6816,1.9745,0;10.2122,3.9653,0;9.7145,3.0979,0;14.0513,.6095,0;14.549,1.4768,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;14.9187,.1118,0;15.4164,.9792,0;15.6012,.2966,0;

Duplicates CHEMBL104019_p0_t1;CHEMBL104019_p7_t0;CHEMBL104019_p7_t1;CHEMBL3273949_m2_p0_t1;CHEMBL3273949_m2_p7_t0;CHEMBL3273949_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t1.sdf

Formula	C₂₆H₃₀N₅O₄S
MW	508.61
InChIKey	CZDXKUBSCMITLT-GRKMKODZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	6.7239
PSA	152.93
MR	148.692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.19968
PM7_Total_Energy_ev	-5877.01942
PM7_Electronic_Energy_ev	-55888.39516
PM7_Dipole_Debye	27.7524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	489.5
PM7_COSMO_Volue_cubic_ang	602.94
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	6.231
PM7_Global_Hardness_ev	3.1155
PM7_Global_Softness_ev	0.3209757663296421
PM7_Chemical_Potential_ev	-7.1715
PM7_Electronigativity_ev	7.1715
PM7_Back_Donation_Energy_ev	-0.778875
PM7_Electrophilicity_ev	8.253957992296582
OPENEYE_Name	7-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]heptylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C26H29N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)/p+1/fC26H30N5O4S/h27-28H/q+1
InChI_3D	1S/C26H29N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)/p+1
AuxInfo	1/1/N:20,21,22,1,2,23,24,3,5,7,8,9,10,6,4,25,26,11,16,17,18,12,13,14,15,19,31,28,27,29,30,32,33,34,35,36/E:(10,11)(12,13)(32,33)(34,35)/F:m/E:m/CRV:31.5,36.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s20;s21;s22;s23;s24;s14d15;s16s19;s17;s18;s25;d30;d30;;;s26s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s31;s31;s31;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;11.6981,2.5362,0;12.5654,2.0385,0;10.8307,3.0339,0;13.4328,1.5408,0;9.9634,3.5316,0;14.3002,1.0432,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;15.1675,.5455,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;11.9469,2.9699,0;11.4492,2.1025,0;12.3166,1.6049,0;12.8143,2.4722,0;11.0796,3.4676,0;10.5819,2.6002,0;13.184,1.1072,0;13.6816,1.9745,0;10.2122,3.9653,0;9.7145,3.0979,0;14.0513,.6095,0;14.549,1.4768,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;14.9187,.1118,0;15.4164,.9792,0;15.6012,.2966,0;
Duplicates	CHEMBL104019_p0_t1;CHEMBL104019_p7_t0;CHEMBL104019_p7_t1;CHEMBL3273949_m2_p0_t1;CHEMBL3273949_m2_p7_t0;CHEMBL3273949_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t1.sdf